N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase ID: 713136
• Molecular Formular: C18H24N6O2
• Molecular Mass: 356.42216
• Monoisotopic Mass: 356.19607404
• SMILES: n1c(n(nc1C)CCCNC(=O)C1CN(C(=O)C1)Cc1ccncc1)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C18H24N6O2/c1-13-21-14(2)24(22-13)9-3-6-20-18(26)16-10-17(25)23(12-16)11-15-4-7-19-8-5-15/h4-5,7-8,16H,3,6,9-12H2,1-2H3,(H,20,26)
• InChIKey: DPDUWUSZMUIBJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• Synonyms: N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-5-oxo-1-(4-pyridinylmethyl)-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1676035
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8058658
• LogD (pH = 7.4): -0.69605756
• Log P: -0.6944143
• Molar Refractivity: 108.5121 cm^3
• Polarizability: 36.77234 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.66
• LOG S: -0.39
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 7